Alex Zunger | Academic Influence

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Alex Zunger

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Physics

Alex Zunger's Degrees

PhD Physics Tel Aviv University
Bachelors Physics Tel Aviv University

Why Is Alex Zunger Influential?

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According to Wikipedia, Alex Zunger is a theoretical physicist, research professor, at the University of Colorado Boulder. He has authored more than 150 papers in Physical Review Letters and Physical Reviews B Rapid Communication, has an h-index over 150, number of citations over 113,000 . He co-authored one of the top-five most cited papers ever to be published in the Physical Review family in its over 100 years' history.

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Alex Zunger's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Self-interaction correction to density-functional approximations for many-electron systems (1981) (13994)
Special quasirandom structures. (1990) (2115)
Intrinsic n-type versus p-type doping asymmetry and the defect physics of ZnO (2001) (1618)
Defect physics of the CuInSe 2 chalcopyrite semiconductor (1998) (1069)
Zinc-blende-wurtzite polytypism in semiconductors. (1992) (852)
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs (2008) (805)
CORRIGENDUM: Momentum-space formalism for the total energy of solids (1979) (778)
Theory of the band-gap anomaly in AB C 2 chalcopyrite semiconductors (1984) (768)
Origins of coexistence of conductivity and transparency in SnO(2). (2002) (744)
Electronic properties of random alloys: Special quasirandom structures. (1990) (656)
Calculated natural band offsets of all II–VI and III–V semiconductors: Chemical trends and the role of cation d orbitals (1998) (638)
Dopability, intrinsic conductivity, and nonstoichiometry of transparent conducting oxides. (2007) (498)
Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors (2005) (493)
Effects of Ga addition to CuInSe2 on its electronic, structural, and defect properties (1998) (484)
Predicted band-gap pressure coefficients of all diamond and zinc-blende semiconductors: Chemical trends (1999) (474)
Giant and composition-dependent optical bowing coefficient in GaAsN alloys. (1996) (441)
Electronic structure of the ternary chalcopyrite semiconductors CuAls2, CuGaS2, CuInS2, CuAlse2, CuGaSe2, and CuInSe2 (1983) (422)
Band offsets and optical bowings of chalcopyrites and Zn‐based II‐VI alloys (1995) (419)
Role of metal d states in II-VI semiconductors. (1988) (416)
Solving Schrödinger’s equation around a desired energy: Application to silicon quantum dots (1994) (412)
A phenomenological model for systematization and prediction of doping limits in II–VI and I–III–VI2 compounds (1998) (393)
Origins of the p-Type Nature and Cation Deficiency in Cu2O and Related Materials (2007) (376)
First-principles calculation of band offsets, optical bowings, and defects in CdS, CdSe, CdTe, and their alloys (2000) (373)
COMPARISON OF TWO METHODS FOR DESCRIBING THE STRAIN PROFILES IN QUANTUM DOTS (1997) (371)
Hidden spin polarization in inversion-symmetric bulk crystals (2014) (364)
Identification of potential photovoltaic absorbers based on first-principles spectroscopic screening of materials. (2012) (361)
Correcting Density Functional Theory for Accurate Predictions of Compound Enthalpies of Formation:Fitted elemental-phase Reference Energies (FERE) (2012) (358)
Pseudopotential calculations of nanoscale CdSe quantum dots. (1996) (350)
Band-structure, optical properties, and defect physics of the photovoltaic semiconductor SnS (2012) (349)
Practical doping principles (2003) (338)
Theory of electronic structure evolution in GaAsN and GaPN alloys (2001) (331)
A new method for diagonalising large matrices (1985) (329)
Effects of Na on the electrical and structural properties of CuInSe2 (1999) (327)
Self-assembled quantum dots in a nanowire system for quantum photonics. (2013) (321)
Electronic structure of ZnS, ZnSe, ZnTe, and their pseudobinary alloys. (1987) (317)
n -type doping of CuIn Se 2 and CuGa Se 2 (2005) (302)
Theoretical interpretation of the experimental electronic structure of lens shaped, self-assembled InAs/GaAs quantum dots (2000) (302)
Anomalous grain boundary physics in polycrystalline CuInSe2: the existence of a hole barrier. (2003) (296)
Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds. (2014) (293)
Electronic Structure Pseudopotential Calculations of Large (.apprx.1000 Atoms) Si Quantum Dots (1994) (287)
Valence band splittings and band offsets of AlN, GaN, and InN (1996) (283)
Accurate prediction of defect properties in density functional supercell calculations (2009) (283)
Inverse Design of High Absorption Thin‐Film Photovoltaic Materials (2013) (280)
Light- and bias-induced metastabilities in Cu(In,Ga)Se2 based solar cells caused by the (VSe-VCu) vacancy complex (2006) (279)
Size-Dependent Spectroscopy of InP Quantum Dots (1997) (278)
Stabilization of Ternary Compounds via Ordered Arrays of Defect Pairs (1997) (274)
Bond lengths around isovalent impurities and in semiconductor solid solutions (1984) (270)
Optical properties of hexagonal boron nitride (1976) (267)
Switching a normal insulator into a topological insulator via electric field with application to phosphorene. (2015) (264)
n-type doping of oxides by hydrogen (2002) (255)
Extracting E versus k ⃗ effective band structure from supercell calculations on alloys and impurities (2012) (251)
Polaronic Hole Localization and Multiple Hole Binding of Acceptors in Oxide Wide-Gap Semiconductors (2009) (249)
Magnetism without magnetic ions: percolation, exchange, and formation energies of magnetism-promoting intrinsic defects in CaO. (2006) (248)
Dielectric constants of silicon quantum dots. (1994) (247)
Localization and percolation in semiconductor alloys: GaAsN vs GaAsP. (1996) (243)
MANY-BODY PSEUDOPOTENTIAL THEORY OF EXCITONS IN INP AND CDSE QUANTUM DOTS (1999) (240)
Electronic and structural anomalies in lead chalcogenides (1997) (240)
Cu-In Halide Perovskite Solar Absorbers. (2016) (238)
Evolutionary approach for determining first-principles hamiltonians (2005) (235)
Spatial correlations in GaInAsN alloys and their effects on band-gap enhancement and electron localization. (2001) (233)
Pseudopotential calculation of the excitonic fine structure of million-atom self-assembledIn1−xGaxAs/GaAsquantum dots (2003) (230)
Efficient cluster expansion for substitutional systems. (1992) (229)
Cluster-doping approach for wide-gap semiconductors: the case of p-type ZnO. (2003) (228)
Electronic structures of [110]-faceted self-assembled pyramidal InAs/GaAs quantum dots (1999) (226)
The inverse band-structure problem of finding an atomic configuration with given electronic properties (1999) (223)
Evolution of III-V nitride alloy electronic structure: the localized to delocalized transition. (2001) (223)
Atomic structure and ordering in semiconductor alloys. (1985) (220)
A polarity-induced defect mechanism for conductivity and magnetism at polar–nonpolar oxide interfaces (2014) (218)
Charge self-regulation upon changing the oxidation state of transition metals in insulators (2008) (216)
Pseudopotential theory of Auger processes in CdSe quantum dots. (2003) (215)
Inverse design in search of materials with target functionalities (2018) (215)
Theoretical and experimental examination of the intermediate-band concept for strain-balanced (In,Ga)As/Ga(As,P) quantum dot solar cells (2008) (213)
Cu-Au, Ag-Au, Cu-Ag, and Ni-Au intermetallics: First-principles study of temperature-composition phase diagrams and structures (1997) (212)
Assessing capability of semiconductors to split water using ionization potentials and electron affinities only. (2014) (208)
A universal trend in the binding energies of deep impurities in semiconductors (1984) (200)
Many-electron multiplet effects in the spectra of 3 d impurities in heteropolar semiconductors (1984) (197)
Impact ionization can explain carrier multiplication in PbSe quantum dots. (2006) (196)
Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals (2010) (193)
Band‐gap narrowing in ordered and disordered semiconductor alloys (1990) (192)
First-principles statistical mechanics of structural stability of intermetallic compounds. (1991) (190)
Cylindrically shaped zinc-blende semiconductor quantum dots do not have cylindrical symmetry: Atomistic symmetry, atomic relaxation, and piezoelectric effects (2005) (188)
Systematization of the stable crystal structure of all AB-type binary compounds: A pseudopotential orbital-radii approach (1980) (186)
DIRECT PSEUDOPOTENTIAL CALCULATION OF EXCITON COULOMB AND EXCHANGE ENERGIES IN SEMICONDUCTOR QUANTUM DOTS (1997) (182)
InP quantum dots: Electronic structure, surface effects, and the redshifted emission (1997) (182)
Origins of the doping asymmetry in oxides : hole doping in NiO versus electron doping in ZnO (2007) (179)
Electronic Structure of 3d Transition-Atom Impurities in Semiconductors (1986) (178)
First-Principles Prediction of Vacancy Order-Disorder and Intercalation Battery Voltages in Li x CoO 2 (1998) (177)
Instilling defect tolerance in new compounds. (2017) (176)
First-principles calculation of alloy phase diagrams: The renormalized-interaction approach. (1989) (176)
Total-energy and band-structure calculations for the semimagnetic Cd1-xMnxTe semiconductor alloy and its binary constituents. (1987) (174)
The quest for dilute ferromagnetism in semiconductors: Guides and misguides by theory (2010) (173)
Optical bowing in zinc chalcogenide semiconductor alloys. (1986) (172)
Temperature dependence of excitonic radiative decay in CdSe quantum dots: the role of surface hole traps. (2005) (171)
Parallel Empirical Pseudopotential Electronic Structure Calculations for Million Atom Systems (2000) (170)
Importance of second-order piezoelectric effects in zinc-blende semiconductors. (2006) (170)
Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides (2011) (165)
First-principles calculation of temperature-composition phase diagrams of semiconductor alloys. (1990) (162)
Microscopic origin of the phenomenological equilibrium "Doping limit Rule" in n-type III-V semiconductors (2000) (158)
Localization and anticrossing of electron levels in GaAs 1 − x N x alloys (1999) (157)
Point defects in hexagonal boron nitride. I. EPR, thermoluminescence, and thermally-stimulated-current measurements (1975) (150)
Iron Chalcogenide Photovoltaic Absorbers (2011) (148)
Resonant hole localization and anomalous optical bowing in InGaN alloys (1999) (148)
Band gaps and spin-orbit splitting of ordered and disordered AlxGa1-xAs and GaAsxSb1-x alloys. (1989) (148)
Relationships between the band gaps of the zinc-blende and wurtzite modifications of semiconductors. (1994) (146)
Effective band structure of random alloys. (2010) (146)
Band structure and lattice instability of TiSe2 (1978) (145)
Band gaps of GaPN and GaAsN alloys (1997) (143)
Atomic control of conductivity versus ferromagnetism in wide-gap oxides via selective doping: V, Nb, Ta in anatase TiO2. (2008) (142)
The peculiar electronic structure of PbSe quantum dots. (2006) (141)
Anion displacements and the band-gap anomaly in ternary AB C 2 chalcopyrite semiconductors (1983) (137)
Structural Origin of Optical Bowing in Semiconductor Alloys (1983) (137)
First-Principles Statistical Mechanics of Semiconductor Alloys and Intermetallic Compounds (1994) (136)
Linear combination of bulk bands method for large-scale electronic structure calculations on strained nanostructures (1999) (135)
Stability of ordered bulk and epitaxial semiconductor alloys. (1986) (134)
Deep electronic gap levels induced by isovalent P and As impurities in GaN (1998) (130)
Composition dependence of interband transition intensities in GaPN, GaAsN, and GaPAs alloys (1997) (130)
Global space-group optimization problem : Finding the stablest crystal structure without constraints (2007) (130)
Direct observation of copper depletion and potential changes at copper indium gallium diselenide grain boundaries (2005) (129)
Local-density-derived semiempirical pseudopotentials. (1995) (128)
Role of d orbitals in valence-band offsets of common-anion semiconductors. (1987) (127)
Compositionally induced valence-band offset at the grain boundary of polycrystalline chalcopyrites creates a hole barrier (2005) (125)
Self-consistent numerical-basis-set linear-combination-of-atomic-orbitals investigation of the electronic structure and properties of TiS2 (1977) (125)
Intrinsic DX centers in ternary chalcopyrite semiconductors. (2008) (124)
Ternary and Multinary Compounds (2020) (123)
Origin of band gaps in 3d perovskite oxides (2019) (121)
First-principles nonlocal-pseudopotential approach in the density-functional formalism: Development and application to atoms (1978) (121)
Effects of Linear and Nonlinear Piezoelectricity on the Electronic Properties of InAs/GaAs Quantum Dots (2006) (120)
Using genetic algorithms to map first-principles results to model Hamiltonians: Application to the generalized Ising model for alloys (2005) (120)
InAs quantum dots: Predicted electronic structure of free-standing versus GaAs-embedded structures (1999) (119)
Optical properties of zinc-blende semiconductor alloys: Effects of epitaxial strain and atomic ordering. (1994) (119)
The Excitonic Exchange Splitting and Radiative Lifetime in PbSe Quantum Dots (2007) (117)
Comparison of the electronic structure of InAs/GaAs pyramidal quantum dots with different facet orientations (1998) (113)
Functionality-Directed Screening of Pb-Free Hybrid Organic–Inorganic Perovskites with Desired Intrinsic Photovoltaic Functionalities (2016) (113)
Theory of silicon nanostructures (1996) (112)
Ground- and excited-state properties of LiF in the local-density formalism (1977) (111)
n-type doping of CuInSe2 and CuGaSe2 (2005) (109)
Density-functional theory of the correlation energy in atoms and ions: A simple analytic model and a challenge (1981) (109)
Generalized Koopmans Density Functional Calculations Reveal the Deep Acceptor State of NO in ZnO (2010) (108)
Many-body GW calculation of the oxygen vacancy in ZnO (2009) (108)
First-principles investigation of the assumptions underlying Model-Hamiltonian approaches to ferromagnetism of 3d impurities in III-V semiconductors (2003) (107)
New optical transitions in strained Si-Ge superlattices. (1987) (106)
The electronic consequences of multivalent elements in inorganic solar absorbers: Multivalency of Sn in Cu2ZnSnS4 (2010) (106)
Direct carrier multiplication due to inverse Auger scattering in CdSe quantum dots (2004) (105)
Unusual directional dependence of exchange energies in GaAs diluted with Mn: is the RKKY description relevant? (2004) (105)
Pseudopotential calculations of electron and hole addition spectra of InAs, InP, and Si quantum dots (2000) (103)
Examining Förster Energy Transfer for Semiconductor Nanocrystalline Quantum Dot Donors and Acceptors (2008) (103)
Structural and electronic properties of epitaxial thin-layer SinGen superlattices. (1988) (103)
Theoretical prediction and experimental realization of new stable inorganic materials using the inverse design approach. (2013) (103)
Magnetic Interactions of Cr-Cr and Co-Co Impurity Pairs in ZnO within a Band-Gap Corrected Density-Functional Approach (2008) (103)
Defect-induced nonpolar-to-polar transition at the surface of chalcopyrite semiconductors (2001) (102)
First-principles nonlocal-pseudopotential approach in the density-functional formalism. II. Application to electronic and structural properties of solids (1979) (101)
Ferromagnetism in Mn-doped GaAs due to substitutional-interstitial complexes (2003) (100)
Dark excitons due to direct Coulomb interactions in silicon quantum dots (1999) (98)
Ground-state structures and the random-state energy of the Madelung lattice. (1990) (98)
Cation and vacancy ordering in Li x CoO 2 (1998) (98)
Al on GaAs(110) interface: Possibility of adatom cluster formation (1981) (98)
Electronic structure of filled tetrahedral semiconductors. (1985) (97)
Polarization fields and band offsets in GaInP/GaAs and ordered/disordered GaInP superlattices (1996) (96)
High-Energy Excitonic Transitions in CdSe Quantum Dots (1998) (96)
Surface origin of high conductivities in undoped In2O3 thin films. (2012) (96)
A self-interaction corrected approach to many-electron systems: Beyond the local spin density approximation (1980) (96)
Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi‐Functional ABX Half‐Heusler Filled Tetrahedral Structures (2012) (95)
Self-consistent numerical-basis-set linear-combination-of-atomic-orbitals model for the study of solids in the local density formalism (1977) (94)
Electronic structure of BAs and boride III-V alloys (2000) (94)
Effects of interfacial atomic segregation and intermixing on the electronic properties of InAs/GaSb superlattices (2002) (94)
First-principles theory of vibrational effects on the phase stability of Cu-Au compounds and alloys (1998) (94)
Genetic-algorithm discovery of a direct-gap and optically allowed superstructure from indirect-gap Si and Ge semiconductors. (2012) (94)
Applicability of the k ⋅ p method to the electronic structure of quantum dots (1998) (92)
Surface dimerization induced CuPtB versus CuPtA ordering of GaInP alloys (1995) (92)
Shell-Tunneling Spectroscopy of the Single-Particle Energy Levels of Insulating Quantum Dots (2001) (92)
Nonstoichiometry as a source of magnetism in otherwise nonmagnetic oxides : Magnetically interacting cation vacancies and their percolation (2007) (92)
First-principles calculations of the phase diagrams of noble metals: Cu-Au, Cu-Ag, and Ag-Au. (1987) (91)
Electric Field Induced Topological Phase Transition in Two-Dimensional Few-layer Black Phosphorus (2014) (90)
Carrier localization and the origin of luminescence in cubic InGaN alloys (2001) (90)
Dependence of the optical properties of semiconductor alloys on the degree of long-range order (1993) (89)
New approach for solving the density-functional self-consistent-field problem (1982) (88)
Phosphorus and sulphur doping of diamond (2002) (88)
Spontaneous Atomic Ordering in Semiconductor Alloys: Causes, Carriers, and Consequences (1997) (87)
Lifetime and polarization of the radiative decay of excitons, biexcitons, and trions in CdSe nanocrystal quantum dots (2007) (87)
Mapping the orbital wavefunction of the surface states in three-dimensional topological insulators (2013) (87)
Confinement, surface, and chemisorption effects on the optical properties of Si quantum wires. (1994) (86)
Predictions of new AB O 3 perovskite compounds by combining machine learning and density functional theory (2018) (85)
Dual nature of acceptors in GaN and ZnO: The curious case of the shallow MgGa deep state (2010) (85)
Prediction of Li Intercalation and Battery Voltages in Layered vs. Cubic Li[sub x]CoO[sub 2] (1998) (85)
Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements (2014) (84)
Excitonic exchange splitting in bulk semiconductors (1999) (84)
Peculiar many-body effects revealed in the spectroscopy of highly charged quantum dots (2007) (84)
Band offsets at the CdS/CuInSe2 heterojunction (1993) (83)
Electronic structure of LiZnN: Interstitial insertion rule. (1985) (83)
Surface-induced ordering in GaInP. (1991) (83)
Self-consistent LCAO calculation of the electronic properties of graphite. I. The regular graphite lattice (1978) (82)
First-principles theory of short-range order in size-mismatched metal alloys: Cu-Au, Cu-Ag, and Ni-Au (1998) (82)
Electronic correlation in anion p orbitals impedes ferromagnetism due to cation vacancies in Zn chalcogenides. (2009) (82)
Electronic structure, donor and acceptor transitions, and magnetism of 3d impurities in In2O3 and ZnO (2009) (81)
Empirical atomic pseudopotentials for AlAs/GaAs superlattices, alloys, and nanostructures. (1994) (81)
Electronic structure of the ternary pnictide semiconductors ZnSiP 2 , ZnGeP 2 , ZnSnP 2 , ZnSiAs 2 , and MgSiP 2 (1984) (80)
Local-density-derived semiempirical nonlocal pseudopotentials for InP with applications to large quantum dots (1997) (80)
Excitons, biexcitons, and trions in self-assembled "In,Ga…As/ GaAs quantum dots: Recombination energies, polarization, and radiative lifetimes versus dot height (2005) (80)
EFFECTS OF ATOMIC SHORT-RANGE ORDER ON THE ELECTRONIC AND OPTICAL PROPERTIES OF GAASN, GAINN, AND GAINAS ALLOYS (1998) (79)
Surface-reconstruction-enhanced solubility of N, P, As, and Sb in III-V semiconductors (1997) (79)
PREDICTED BOND LENGTH VARIATION IN WURTZITE AND ZINC-BLENDE INGAN AND ALGAN ALLOYS (1999) (78)
Comparison of the k⋅p and direct diagonalization approaches to the electronic structure of InAs/GaAs quantum dots (2000) (77)
Mixed-basis cluster expansion for thermodynamics of bcc alloys (2004) (77)
Fingerprints of CuPt ordering in III-V semiconductor alloys: Valence-band splittings, band-gap reduction, and x-ray structure factors (1998) (77)
Theory of excitonic spectra and entanglement engineering in dot molecules. (2004) (77)
Pseudopotential theory of semiconductor quantum dots (2001) (76)
Electronic structure and phase stability of LiZnAs: A half ionic and half covalent tetrahedral semiconductor. (1986) (76)
Electronic structure consequences of In/Ga composition variations in self-assembled In x Ga 1-x As/GaAs alloy quantum dots (2001) (76)
Wide InP nanowires with wurtzite/zincblende superlattice segments are type-II whereas narrower nanowires become type-I: an atomistic pseudopotential calculation. (2010) (75)
Ordered-vacancy-compound semiconductors: Pseudocubic CdIn2Se4. (1988) (75)
Carrier relaxation mechanisms in self-assembled ( In , Ga ) As ∕ Ga As quantum dots: Efficient P → S Auger relaxation of electrons (2006) (74)
Pseudopotential theory of dilute III-V nitrides (2002) (74)
Obtaining Ising-like expansions for binary alloys from first principles (2002) (74)
Matrix-embedded silicon quantum dots for photovoltaic applications: a theoretical study of critical factors (2011) (73)
Point defects in hexagonal boron nitride. II. Theoretical studies (1975) (73)
Inverse design approach to hole doping in ternary oxides: Enhancing p-type conductivity in cobalt oxide spinels (2011) (73)
Cation Off-Stoichiometry Leads to High p-Type Conductivity and Enhanced Transparency in Co2ZnO4 and Co2NiO4 Thin Films (2012) (72)
Electronic charge distribution in crystalline diamond, silicon, and germanium. (1993) (72)
First-principles calculation of the order-disorder transition in chalcopyrite semiconductors. (1992) (72)
Correlation versus mean-field contributions to excitons, multiexcitons, and charging energies in semiconductor quantum dots (2000) (72)
Short- and long-range-order effects on the electronic properties of III-V semiconductor alloys. (1995) (71)
Large scale electronic structure calculations using the Lanczos method (1994) (71)
Electronic-Structure Theory of Semiconductor Quantum Dots (1998) (70)
Pseudopotential study of electron-hole excitations in colloidal free-standing InAs quantum dots (1999) (70)
Stability, Electronic Structure, and Phase Diagrams of Novel Inter- Semiconductor Compounds (1991) (70)
Carrier multiplication in semiconductor nanocrystals: theoretical screening of candidate materials based on band-structure effects. (2008) (70)
InAsSb/InAs: A type-I or a type-II band alignment. (1995) (70)
First-principles theory of short-range order, electronic excitations, and spin polarization in Ni-V and Pd-V alloys. (1995) (69)
Searching for alloy configurations with target physical properties: impurity design via a genetic algorithm inverse band structure approach. (2006) (68)
“Majority Representation” of Alloy Electronic States (1998) (68)
Band structure and stability of zinc-blende-based semiconductor polytypes (1999) (68)
Predicted Realization of Cubic Dirac Fermion in Quasi-One-Dimensional Transition-Metal Monochalcogenides (2016) (68)
Why can CuInSe2 be readily equilibrium-doped n-type but the wider-gap CuGaSe2 cannot? (2004) (68)
False-positive and false-negative assignments of topological insulators in density functional theory and hybrids (2011) (68)
First-principles calculation of semiconductor-alloy phase diagrams. (1987) (67)
Efficient Inverse Auger Recombination at Threshold in CdSe Nanocrystals (2004) (67)
Evolution of electronic structure as a function of layer thickness in group-VIB transition metal dichalcogenides: emergence of localization prototypes. (2015) (66)
Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO (2017) (65)
Ordering of isovalent intersemiconductor alloys. (1988) (65)
Ising-like description of structurally relaxed ordered and disordered alloys. (1995) (65)
Short-range versus long-range electron-hole exchange interactions in semiconductor quantum dots (1998) (65)
Prediction of unusual stable ordered structures of Au-Pd alloys via a first-principles cluster expansion (2006) (65)
Ground-state electronic properties of diamond in the local-density formalism (1977) (64)
Direct observation of the structure of band-edge biexcitons in colloidal semiconductor CdSe quantum dots (2009) (63)
Order-disorder transformation in ternary tetrahedral semiconductors (1987) (63)
Method of linear combination of structural motifs for surface and step energy calculations: Application to GaAs(001). (1996) (63)
Phonons in GaP quantum dots (1999) (63)
Predictions and systematizations of the zinc-blende-wurtzite structural energies in binary octet compounds. (1992) (63)
Electronic structure of random Al0.5Ga0.5As alloys: Test of the "special-quasirandom-structures" description. (1990) (61)
Zinc-blende half-metallic ferromagnets are rarely stabilized by coherent epitaxy (2005) (61)
Successes and failures of the k (1996) (61)
s-d coupling in zinc-blende semiconductors (2003) (61)
Beware of plausible predictions of fantasy materials (2019) (61)
Ordering tendencies in octahedral MgO-ZnO alloys (2003) (60)
Addition Spectra of Quantum Dots: the Role of Dielectric Mismatch (1999) (60)
Broken symmetry and quantum entanglement of an exciton in In x Ga 1 − x As ∕ Ga As quantum dot molecules (2005) (60)
Theory of Systematic Absence of NaCl-Type ( β-Sn-Type) High Pressure Phases in Covalent (Ionic) Semiconductors (1999) (60)
Long-range order in binary late-transition-metal alloys. (1991) (60)
Universal electrostatic origin of cation ordering in A2BO4 spinel oxides. (2011) (59)
Electronic origins of the magnetic phase transitions in zinc-blende Mn chalcogenides. (1993) (58)
MULTIBAND COUPLING AND ELECTRONIC STRUCTURE OF (INAS)N/(GASB)N SUPERLATTICES (1999) (58)
Simultaneous Relaxation of Nuclear Geometries and Electric Charge Densities in Electronic Structure Theories (1983) (58)
Understanding Doping of Quantum Materials. (2020) (58)
Theory of substitutional and interstitial 3 d impurities in silicon (1982) (57)
Evolution of alloy properties with long-range order. (1992) (57)
Structural phenomena in coherent epitaxial solids (1989) (57)
Fine structure of negatively and positively charged excitons in semiconductor quantum dots: electron-hole asymmetry. (2007) (57)
Ab initio self-consistent study of the electronic structure and properties of cubic boron nitride (1978) (57)
Epitaxial effects on coherent phase diagrams of alloys. (1989) (56)
Li‐Doped Cr2MnO4: A New p‐Type Transparent Conducting Oxide by Computational Materials Design (2013) (56)
Prediction of ordered structures in the bcc binary systems of Mo, Nb, Ta, and W from first-principles search of approximately 3,000,000 possible configurations (2005) (55)
Million-Atom Pseudopotential Calculation of Gamma-X Mixing in GaAs/AlAs Superlattices and Quantum Dots (1997) (55)
Overcoming doping bottlenecks in semiconductors and wide-gap materials (1999) (55)
Trends in ferromagnetism, hole localization, and acceptor level depth for Mn substitution in GaN, GaP, GaAs, and GaSb (2004) (54)
Stability of bulk and pseudomorphic epitaxial semiconductors and their alloys. (1988) (54)
Chemical and elastic effects on isostructural phase diagrams: The epsilon -G approach. (1988) (54)
Structural complexity in binary bcc ground states: The case of bcc Mo-Ta (2004) (54)
Thermodynamic States and Phase Diagrams for Bulk-Incoherent, Bulk-Coherent, and Epitaxially-Coherent Semiconductor Alloys: Application to Cubic (Ga,In)N (2008) (54)
Split Dirac cones in HgTe/CdTe quantum wells due to symmetry-enforced level anticrossing at interfaces (2014) (54)
Uncovering and tailoring hidden Rashba spin–orbit splitting in centrosymmetric crystals (2018) (54)
Room-temperature ferromagnetism in Mn-doped semiconducting CdGeP2. (2001) (54)
Polymorphous nature of cubic halide perovskites (2019) (53)
Short-range order types in binary alloys: A reflection of coherent phase stability (1999) (53)
Electronic structure of semiconductor quantum films. (1993) (53)
Structural Stability of 495 Binary Compounds (1980) (52)
Metal-dimer atomic reconstruction leading to deep donor states of the anion vacancy in II-VI and chalcopyrite semiconductors. (2004) (52)
Control of ferromagnetism via electron doping in In2O3:Cr. (2008) (51)
Highly reduced fine-structure splitting in InAs/InP quantum dots offering an efficient on-demand entangled 1.55-microm photon emitter. (2008) (51)
Optical transitions in charged CdSe quantum dots (2000) (50)
New materials and structures for photovoltaics (1993) (49)
Effects of anharmonic strain on the phase stability of epitaxial films and superlattices: Applications to noble metals (1997) (49)
Surface segregation and ordering in III-V semiconductor alloys. (1996) (49)
Genomic design of strong direct-gap optical transition in Si/Ge core/multishell nanowires. (2012) (49)
First-principles predictions of yet-unobserved ordered structures in the Ag-Pd phase diagram. (2001) (49)
Diagrammatic Separation of Different Crystal Structures of A2BX4 Compounds Without Energy Minimization: A Pseudopotential Orbital Radii Approach (2010) (48)
Proposal for III‐V ordered alloys with infrared band gaps (1991) (48)
Quasi-Direct Optical Transitions in Silicon Nanocrystals with Intensity Exceeding the Bulk. (2016) (48)
Atomistic description of the electronic structure of In x Ga 1¿x As alloys and InAs'GaAs superlattices (2002) (47)
Predicting Stable Stoichiometries of Compounds via Evolutionary Global Space-Group Optimization (2009) (47)
On the Farsightedness (hyperopia) of the Standard k · p Model (2002) (47)
Alloy-stabilized semiconducting and magnetic zinc-blende phase of MnTe. (1986) (46)
Electronic structure of transition-atom impurities in semiconductors: Substitutional 3d impurities in silicon (1983) (46)
Epitaxy-induced structural phase transformations. (1988) (46)
Angle-resolved photoemission and quasiparticle calculation of ZnO: The need for d band shift in oxide semiconductors (2012) (46)
Trends in band-gap pressure coefficients in chalcopyrite semiconductors (1998) (46)
Electronic structure of generic semiconductors: Antifluorite silicide and III-V compounds. (1986) (45)
Composition-dependence of deep impurity levels in alloys. (1985) (45)
Ordering tendencies in Pd-Pt, Rh-Pt, and Ag-Au alloys (1995) (45)
Excited-state relaxation in PbSe quantum dots. (2008) (45)
Stability and band offsets of heterovalent superlattices: Si/GaP, Ge/GaAs, and Si/GaAs. (1990) (45)
Pseudopotential-based multiband k (1996) (45)
Simple point-ion electrostatic model explains the cation distribution in spinel oxides. (2010) (45)
Compositional and size-dependent spectroscopic shifts in charged self-assembledInxGa1−xAs/GaAsquantum dots (2003) (45)
Electronic structure of copper, silver, and gold impurities in silicon. (1985) (44)
Coherent phase stability in Al-Zn and Al-Cu fcc alloys: The role of the instability of fcc Zn (1999) (44)
Local-density self-consistent energy-band structure of cubic CdS (1978) (44)
Natural off-stoichiometry causes carrier doping in half-Heusler filled tetrahedral structures (2017) (44)
First-principles theoretical study on the electronic properties of the B 32 intermetallic compound LiAl (1978) (44)
First-principles combinatorial design of transition temperatures in multicomponent systems: the case of Mn in GaAs. (2006) (44)
First-principles simulated-annealing study of phase transitions and short-range order in transition-metal and semiconductor alloys. (1994) (44)
Genetic design of enhanced valley splitting towards a spin qubit in silicon (2013) (43)
Biaxial strain-modified valence and conduction band offsets of zinc-blende GaN, GaP, GaAs, InN, InP, and InAs, and optical bowing of strained epitaxial InGaN alloys (2002) (43)
First-principles determination of low-temperature order and ground states of Fe-Ni, Fe-Pd, and Fe-Pt (2009) (43)
A molecular calculation of electronic properties of layered crystals. II. Periodic small cluster calculation for graphite and boron nitride (1974) (43)
Electronic structure of ultrathin (GaAs)n(AlAs)n [001] superlattices and the Ga0.5Al0.5As alloy (1988) (43)
Atomic-scale structure of disordered Ga1-xInxP alloys. (1995) (42)
Dependence of the electronic structure of self-assembled (In,Ga)As∕GaAs quantum dots on height and composition (2005) (42)
Electronic structure and ferromagnetism of Mn-substituted CuAlS 2 , CuGaS 2 , CuInS 2 , CuGaSe 2 , and CuGaTe 2 (2004) (42)
Impurity clustering and ferromagnetic interactions that are not carrier induced in dilute magnetic semiconductors: the case of Cu2O:Co. (2007) (42)
Anomalous Behavior of the Nitride Alloys (1999) (41)
Band or Polaron: The Hole Conduction Mechanism in the p-Type Spinel Rh2ZnO4 (2012) (41)
L-to-X crossover in the conduction-band minimum of Ge quantum dots (2000) (41)
Two-dimensional polaronic behavior in the binary oxides m-HfO2 and m-ZrO2. (2012) (41)
Experimental imaging and atomistic modeling of electron and hole quasiparticle wave functions in InAs/GaAs quantum dots (2007) (41)
Strain energy and stability of Si-Ge compounds, alloys, and superlattices. (1991) (40)
Theoretical and experimental studies of the ZnSe/CuInSe2 heterojunction band offset (1993) (40)
Effects of interfacial atomic segregation on optical properties of InAs/GaSb superlattices (2001) (40)
Electronic consequences of lateral composition modulation in semiconductor alloys (1999) (40)
Interfacial atomic structure and band offsets at semiconductor heterojunctions (1992) (40)
Electronic structure of CuCl (1979) (40)
Giant momentum-dependent spin splitting in centrosymmetric low- Z antiferromagnets (2020) (40)
Site preference for Mn substitution in spintronicCuMIIIX2VIchalcopyrite semiconductors (2004) (40)
Band-gap design of quaternary (In,Ga)(As,Sb) semiconductors via the inverse-band-structure approach. (2008) (40)
Pseudopotential calculation of the excitonic fine structure of million-atom self-assembled In 1 À x Ga x As Õ GaAs quantum dots (2003) (40)
Intrinsic circular polarization in centrosymmetric stacks of transition-metal dichalcogenide compounds. (2014) (40)
Electronic structure of intentionally disordered AlAs/GaAs superlattices. (1995) (39)
Adaptive crystal structures: CuAu and NiPt. (2003) (39)
Strain-induced interfacial hole localization in self-assembled quantum dots: Compressive InAs/ GaAs versus tensile InAs/ InSb (2004) (39)
Electronic structure of ordered and disordered Cu3Au and Cu3Pd. (1992) (39)
Structure of quantum dots as seen by excitonic spectroscopy versus structural characterization: Using theory to close the loop (2009) (39)
Prediction of A2BX4 metal-chalcogenide compounds via first-principles thermodynamics (2012) (39)
Excitonic exchange effects on the radiative decay time of monoexcitons and biexcitons in quantum dots (2006) (39)
Calculation of structural properties and vibrational frequencies of α‐ and γ‐N2 crystals (1975) (39)
Theory of 3d Transition Atom Impurities in Semiconductors (1985) (39)
False metals, real insulators, and degenerate gapped metals (2020) (38)
Self-consistent pseudopotential calculation of the bulk properties of Mo and W (1979) (38)
Prediction of a shape-induced enhancement in the hole relaxation in nanocrystals (2003) (38)
Mott gapping in 3dABO3 perovskites without Mott-Hubbard interelectronic repulsion energy U (2019) (38)
Initial Adsorption State for Al on GaAs(110) and Its Role in the Schottky Barrier Formation (1982) (38)
Stability of coherently strained semiconductor superlattices. (1990) (38)
Spontaneous surface-induced long-range order in Ga0.5In0.5P alloys. (1991) (37)
Search and design of nonmagnetic centrosymmetric layered crystals with large local spin polarization (2014) (37)
Structure of ordered and disordered {alpha}-brass (2001) (37)
Origin of transition metal clustering tendencies in GaAs based dilute magnetic semiconductors (2005) (37)
Is there an elastic anomaly for a (001) monolayer of InAs embedded in GaAs (1994) (37)
Nonlocal pseudopotential calculation of the electronic properties of relaxed GaAs (110) surface (1980) (37)
Ordering thermodynamics of surface and subsurface layers in the Ga1-xInxP alloy. (1992) (36)
Identifying the minimum-energy atomic configuration on a lattice : Lamarckian twist on Darwinian evolution (2008) (36)
Quantum-confinement-induced Gamma -->X transition in GaAs/AlGaAs quantum films, wires, and dots. (1995) (36)
Bridging the gap between atomic microstructure and electronic properties of alloys: The case of (In,Ga)N (2010) (36)
Formation and Composition-Dependent Properties of Alloys of Cubic Halide Perovskites (2018) (36)
Effect of Atomic-Scale Randomness on the Optical Polarization of Semiconductor Quantum Dots (2009) (36)
Comparison of the k⋅p and the direct diagonalization approaches for describing the electronic structure of quantum dots (1997) (36)
Ni-Au: A testing ground for theories of phase stability (1997) (36)
Band structure, crystal conformation, and hydrogen bond potentials for solid HF (1975) (35)
Comment on "Intrinsic n-type behavior in transparent conducting oxides: a comparative hybrid-functional study of In2O3, SnO2, and ZnO". (2011) (35)
Density-Functional Pseudopotential Approach to Crystal Phase Stability and Electronic Structure (1978) (35)
Addition energies and quasiparticle gap of CdSe nanocrystals (2000) (35)
Prediction of a low-spin ground state in the GaAs:V2+ impurity system. (1986) (34)
Electronic structure of transition-atom impurities in GaP. (1985) (34)
Predictions of New ABO3 Perovskite Compounds by Combining Machine Learning and Density Functional Theory (2018) (34)
Possible pitfalls in theoretical determination of ground-state crystal structures: The case of platinum nitride (2009) (33)
Large lattice-relaxation-induced electronic level shifts in random Cu1-xPdx alloys. (1991) (33)
Changes in charge density vs changes in formal oxidation states: The case of Sn halide perovskites and their ordered vacancy analogues (2017) (33)
Intrinsic Transparent Conductors without Doping. (2015) (33)
Structure of the As Vacancies on GaAs(110) Surfaces. (1996) (33)
Chemical trends in ground- and excited-state properties of interstitial 3d impurities in silicon. (1985) (33)
Separation of one- and many-electron effects in the excitation spectra of 3d impurities in semiconductors (1984) (33)
Excitonic transitions and exchange splitting in Si quantum dots (1999) (33)
Self-Doping and Electrical Conductivity in Spinel Oxides: Experimental Validation of Doping Rules (2014) (32)
Disorder effects on the density of states of the II-VI semiconductor alloys Hg0.5Cd0.5Te, Cd0.5Zn0.5Te, and Hg0.5Zn0.5Te. (1991) (32)
Exchange-correlation-induced "negative effective U" (1985) (32)
Pseudopotential calculations of band gaps and band edges of short-period (InAs) n /(GaSb) m superlattices with different substrates, layer orientations, and interfacial bonds (2008) (31)
Electronic Structure of {open_quotes}Sequence Mutations{close_quotes} in Ordered GaInP{sub 2 } Alloys (1999) (31)
Localization and magnetism of an interstitial iron impurity in silicon (1984) (31)
Multiple charging of InAs/GaAs quantum dots by electrons or holes : Addition energies and ground-state configurations (2005) (31)
Stability and electronic structure of ultrathin (1988) (31)
Full-zone spin splitting for electrons and holes in bulk GaAs and GaSb. (2009) (31)
Evolution of the band-gap and band-edge energies of the lattice-matched GaInAsSb∕GaSb and GaInAsSb∕InAs alloys as a function of composition (2005) (30)
Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu3VO4 and Ag3VO4 as a case study (2011) (30)
Spin-polarization-induced structural selectivity in Pd3X and Pt3X (X=3d) compounds. (1995) (30)
Electronic structure and density of states of the random Al0.5Ga0.5As, GaAs0.5P0.5, and Ga0.5In0.5As semiconductor alloys. (1991) (30)
Ground-state properties of crysta11ine silicon in a density- functional pseudopotential approach (1980) (30)
INSTABILITY OF THE HIGH-PRESSURE CSCL STRUCTURE IN MOST III-V SEMICONDUCTORS (1999) (30)
EFFECTS OF ATOMIC CLUSTERING ON THE OPTICAL PROPERTIES OF III-V ALLOYS (1994) (30)
Predicting the size- and temperature-dependent shapes of precipitates in Al–Zn alloys (2000) (30)
Absolute deformation potentials of Al, Si, and NaCl. (1994) (30)
Topological Insulators versus Topological Dirac Semimetals in Honeycomb Compounds. (2018) (29)
Calculation of the spin-polarized electronic structure of an interstitial iron impurity in silicon. (1985) (29)
A molecular calculation of electronic properties of layered crystals. I. Truncated crystal approach for hexagonal boron nitride (1974) (29)
Short- and long-range order of the binary Madelung lattice. (1995) (29)
Free‐standing versus AlAs‐embedded GaAs quantum dots, wires, and films: The emergence of a zero‐confinement state (1996) (29)
Prediction of a strain-induced conduction-band minimum in embedded quantum dots (1998) (29)
QUANTUM-SIZE EFFECTS ON THE PRESSURE-INDUCED DIRECT-TO-INDIRECT BAND-GAP TRANSITION IN INP QUANTUM DOTS (1998) (29)
Ab initio theory of phase stability and structural selectivity in Fe-Pd alloys (2012) (29)
Bond disproportionation, charge self-regulation, and ligand holes in s−p and in d -electron ABX3 perovskites by density functional theory (2018) (29)
A novel viewpoint on the CuAu phase diagram: The interplay between fixed ising energies and elastic effects (1988) (29)
Single-dot absorption spectroscopy and theory of silicon nanocrystals (2016) (29)
Negative spin-orbit bowing in semiconductor alloys. (1989) (28)
Surface-passivation-induced optical changes in Ge quantum dots (2001) (28)
Electronic structure of random Ag0.5Pd0.5 and Ag0.5Au0.5 alloys. (1991) (28)
Ordering-induced changes in the optical spectra of semiconductor alloys (1988) (28)
Failure of nitrogen cluster states to emerge into the bandgap of GaAsN with application of pressure (2003) (28)
Effect of chemical and elastic interactions on the phase diagrams of isostructural solids. (1987) (28)
Thermodynamic instability of ultrathin semiconductor superlattices: The (001) (GaAs)1(AlAs)1 structure. (1987) (28)
Anticrossing semiconducting band gap in nominally semimetallic InAs/GaSb superlattices (2000) (28)
Off-center atomic displacements in zinc-blende semiconductor. (1993) (28)
Quasiband crystal-field method for calculating the electronic structure of localized defects in solids (1982) (28)
Halogen n-type doping of chalcopyrite semiconductors (2005) (28)
Quantum-size-induced electronic transitions in quantum dots: Indirect band-gap GaAs (2008) (28)
Singlet-triplet splitting, correlation and entanglement of two electrons in quantum dot molecules (2005) (27)
Supercoupling between heavy-hole and light-hole states in nanostructures (2014) (27)
Realization of predicted exotic materials: The burden of proof (2018) (27)
Structural phase transition in (GaAs)1-xGe2x and (GaP)1-xSi2x alloys: Test of the bulk thermodynamic description. (1991) (27)
Small periodic cluster calculation on point defect problems in hexagonal layered solids (1975) (27)
First-principles kinetic theory of precipitate evolution in Al-Zn alloys (2002) (27)
The Failure of LDA and GGA to describe Relative Stability, Electronic Structure and Magnetism of MnN and (Ga,Mn)N Alloys (2008) (27)
Electric field control and optical signature of entanglement in quantum dot molecules (2005) (26)
Absence of volume metastability in bcc copper. (1990) (26)
Excitons in InP quantum dots (1998) (26)
Symmetry-breaking polymorphous descriptions for correlated materials without interelectronic U (2019) (26)
Indirect band gaps in quantum dots made from direct-gap bulk materials (1999) (26)
Effect of interfacial states on the binding energies of electrons and holes in InAs/GaAs quantum dots (1998) (26)
Anisotropy of interband transitions in InAs quantum wires: An atomistic theory (2004) (26)
In-Plane Orbital Texture Switch at the Dirac Point in the Topological Insulator Bi2Se3 (2012) (25)
Discovery of a novel linear-in-k spin splitting for holes in the 2D GaAs/AlAs system. (2009) (25)
Why are the 3d-5d compounds CuAu and NiPt stable, whereas the 3d-4d compounds CuAg and NiPd are not (2003) (25)
Research Update: Towards designed functionalities in oxide-based electronic materials (2015) (25)
Electronic structure of M3ISb-type filled tetrahedral semiconductors. (1987) (25)
Quasi bands in Green's-function defect models (1981) (25)
Theory of bonding charge density in β′ NiAl (1992) (25)
Semiconductor Quantum Dots (1998) (25)
The use of pseudopotentials within local-density formalism calculations for atoms: Some results for the first row (1977) (24)
The Enabling Electronic Motif for Topological Insulation in ABO3 Perovskites (2016) (24)
Electronic structure and stability of II--VI semiconductors and their alloys: The role of metal d bands (1988) (24)
Relativity-Induced Ordering and Phase Separation in Intermetallic Compounds (1993) (24)
Unequal wave vectors in short- versus long-range ordering in intermetallic compounds. (1994) (24)
Band structure of the one-dimensional metallic (SN) x crystal (1975) (24)
Epitaxial effects on coherent phase diagrams of alloys. (1988) (24)
n -type doping and passivation of CuInSe 2 and CuGaSe 2 by hydrogen (2003) (24)
Prediction of alloy precipitate shapes from first principles (2001) (24)
d-band excitations in II-VI semiconductors: A broken-symmetry approach to the core hole. (1995) (24)
Phenomenology of solid solubilities and ion-implantation sites: An orbital-radii approach (1982) (24)
Asymmetric Cation stoichiometry in Spinels : Site occupancy in Co$_{2}$ZnO$_{4}$ and Rh$_{2}$ZnO$_{4}$ (2011) (24)
Identity of the light‐emitting states in porous silicon wires (1993) (23)
Multi-excitons in self-assembled InAs/GaAs quantum dots: A pseudopotential, many-body approach (2000) (23)
Prediction of an excitonic ground state in InAs/InSb quantum dots. (2004) (23)
Nanoscale Science, Engineering and Technology Research Directions (1999) (23)
Design principles and coupling mechanisms in the 2D quantum well topological insulator HgTe/CdTe. (2010) (23)
Prediction of unusual electronic properties of Si quantum films (1993) (23)
Optical anisotropy and spin polarization in ordered GaInP (1994) (23)
Electronic phase diagrams of carriers in self-assembled quantum dots: violation of Hund's rule and the Aufbau principle for holes. (2005) (23)
Finding the lowest-energy crystal structure starting from randomly selected lattice vectors and atomic positions: first-principles evolutionary study of the Au–Pd, Cd–Pt, Al–Sc, Cu–Pd, Pd–Ti, and Ir–N binary systems (2008) (23)
Effects of ordering on the electron effective mass and strain deformation potential in GaInP 2 : Deficiencies of the k.p model (1995) (23)
Ordering and decomposition in semiconductor alloys (1986) (23)
Ferroelectric properties of Cd1−xZnxTe solid solutions (1993) (22)
The origin of Schottky barriers on the cleavage plane of III–V semiconductors: Review of some recent theoretical work (1983) (22)
Structural stability and selectivity of thin epitaxial semiconductors (1986) (22)
Nitrogen pairs, triplets, and clusters in GaAs and GaP (2001) (22)
Nonstoichiometry and hole doping in NiO (2010) (22)
First-principles theory of the evolution of vibrational properties with long-range order in GaInP{sub 2} (1998) (22)
Self-consistent LCAO calculation of the electronic properties of graphite. II. Point vacancy in the two-dimensional crystal (1978) (22)
5 – A Pseudopotential Viewpoint of the Electronic and Structural Properties of Crystals (1981) (22)
The Rashba Scale: Emergence of Band Anti-crossing as a Design Principle for Materials with Large Rashba Coefficient (2020) (21)
Prediction of low-Z collinear and noncollinear antiferromagnetic compounds having momentum-dependent spin splitting even without spin-orbit coupling (2020) (21)
Internal electronic structure and fine structure of multiexcitons in semiconductor quantum dots (2009) (21)
Structurally unstable A III BiO 3 perovskites are predicted to be topological insulators but their stable structural forms are trivial band insulators (2014) (21)
Indium-indium pair correlation and surface segregation in InGaAs alloys (2000) (21)
Absence of redshift in the direct bandgap of silicon nanocrystals with reduced size. (2017) (21)
P-P and As-As isovalent impurity pairs in GaN: Interaction of deep t 2 levels (1999) (21)
One-electron broken-symmetry approach to the core-hole spectra of semiconductors (1983) (21)
Calculation of conduction-to-conduction and valence-to-valence transitions between bound states in (In,Ga)As/GaAs quantum dots (2006) (21)
Contemporary pseudopotentials—Simple reliability criteria (1979) (20)
Transforming Common III–V and II–VI Semiconductor Compounds into Topological Heterostructures: The Case of CdTe/InSb Superlattices (2016) (20)
Practical rules for orbital-controlled ferromagnetism of 3d impurities in semiconductors (2005) (20)
New insights on chalcopyrites from solid-state theory (2007) (20)
Effect of static local distortions vs. dynamic motions on the stability and band gaps of cubic oxide and halide perovskites (2021) (20)
Invertible and non-invertible alloy Ising problems (1996) (20)
Strain-Induced Localized States Within the Matrix Continuum of Self-Assembled Quantum Dots (2009) (20)
Electronic structure of II–VI compounds and their alloys — role of cation d bands (1988) (20)
Origins of nonstoichiometry and vacancy ordering in Sc1-x squarexS. (2001) (20)
Anticrossing and coupling of light-hole and heavy-hole states in (001) GaAs/Al{sub x}Ga{sub 1-x}As heterostructures (2000) (20)
Coexistence and coupling of zero-dimensional, two-dimensional, and continuum resonances in nanostructures (2009) (20)
Nonmonotonic size dependence of the dark/bright exciton splitting in GaAs nanocrystals (2009) (20)
Comparison of two cluster-expansion methods for the energetics of Pd-V alloys. (1994) (20)
Electron and hole addition energies in PbSe quantum dots (2007) (20)
Electronic consequences of random layer‐thickness fluctuations in AlAs/GaAs superlattices (1995) (20)
Crystal structures and metastability of carbon-boron compounds C3B and C5B (2013) (20)
Pseudopotential theory of nanometer silicon quantum dots (1997) (20)
Structurally induced semimetal-to-semiconductor transition in 1T-TiSe2 (1978) (19)
Electronic asymmetry in self-assembled quantum dot molecules made of identical InAs/GaAs quantum dots (2004) (19)
GaAs quantum structures: Comparison between direct pseudopotential and single‐band truncated‐crystal calculations (1996) (19)
CuTaS3: Intermetal d–d Transitions Enable High Solar Absorption (2017) (19)
Comparison of predicted ferromagnetic tendencies of Mn substituting the Ga site in III–V’s and in I–III–VI2 chalcopyrite semiconductors (2004) (19)
Substitutional 3d impurities in silicon: A self-regulating system (1983) (19)
Atomistic pseudopotential calculations of thickness-fluctuation GaAs quantum dots (2009) (19)
Polytypism in LaOBi S 2 -type compounds based on different three-dimensional stacking sequences of two-dimensional Bi S 2 layers (2015) (19)
Calculation of the equilibrium configuration and intermolecular frequencies of water dimers and hexagonal ice (1976) (19)
Hydrogen-induced instability on the flat Si(001) surface via steric repulsion (2001) (19)
Defect-induced nonpolar-to-polar transition at the surface of CuInSe2 (2003) (19)
Antidoping in Insulators and Semiconductors Having Intermediate Bands with Trapped Carriers. (2018) (18)
First-principles study of intervalley mixing: Ultrathin GaAs/GaP superlattices. (1991) (18)
Dilute nonisovalent (II-VI)-(III-V) semiconductor alloys: Monodoping, codoping, and cluster doping in ZnSe-GaAs (2003) (18)
Real-space description of semiconducting band gaps in substitutional systems. (1991) (18)
Design of Mixed‐Cation Tri‐Layered Pb‐Free Halide Perovskites for Optoelectronic Applications (2019) (18)
Absence of Intrinsic Spin Splitting in One-Dimensional Quantum Wires of Tetrahedral Semiconductors (2011) (18)
Comment on "Quantum Confinement and Optical Gaps in Si Nanocrystals" (1998) (18)
Breathing-mode relaxation around tetrahedral interstitial 3d impurities in silicon (1984) (18)
Nominally forbidden transitions in the interband optical spectrum of quantum dots (2006) (18)
Superlattice energetics and alloy thermodynamics of GaAs/Ge (1991) (18)
Origins of Nonstoichiometry and Vacancy Ordering in Sc1x[square, open]xS (2001) (18)
Long- and short-range electron–hole exchange interaction in different types of quantum dots (2009) (17)
Spin-dependent correlated atomic pseudopotentials (1980) (17)
Strain effects on the spectra of spontaneously ordered GaxIn1−xP (1994) (17)
Deep nitrogen-induced valence- and conduction-band states in GaAs1-xNx (2003) (17)
(111) oriented (GaAs)n(AlAs)n superlattices are direct band‐gap materials for all n’s (1988) (17)
Electronic structure of [110] Si‐Ge thin‐layer superlattices (1989) (17)
Electron Doping of Proposed Kagome Quantum Spin Liquid Produces Localized States in the Band Gap. (2018) (17)
Spectral barcoding of quantum dots: Deciphering structural motifs from the excitonic spectra (2009) (17)
Optical consequences of long-range order in wurtzite Al x Ga 1 − x N alloys (2003) (16)
Comparison of experimental and theoretical electronic charge distribution in γ-TiAl (1994) (16)
Point-charge electrostatics in disordered alloys. (1996) (16)
Understanding electronic peculiarities in tetragonal FeSe as local structural symmetry breaking (2020) (16)
Spontaneous non-stoichiometry and ordering of metal vacancies in degenerate insulators (2019) (16)
Co 3O 4-Co 2ZnO 4 spinels: The case for a solid solution (2012) (16)
Doping of chalcopyrites by hydrogen (2003) (16)
Pressure effects on neutral and charged excitons in self-assembled (In,Ga)As/GaAs quantum dots (2005) (16)
Electronic structure of substitutional chalcogen impurities in silicon (1983) (16)
Strain-minimizing tetrahedral networks of semiconductor alloys. (2007) (16)
Prediction and observation of II–VI/CuInSe2 heterojunction band offsets (1994) (16)
Electronic structure of 1T-VSe2 (1979) (16)
Bond-length distribution in tetrahedral versus octahedral semiconductor alloys: The case of Ga 1 − x In x N (1997) (16)
Finding the atomic configuration with a required physical property in multi-atom structures (2007) (16)
Origin of one-photon and two-photon optical transitions in PbSe nanocrystals (2009) (16)
Confinement-Induced versus Correlation-Induced Electron Localization and Wave Function Entanglement in Semiconductor Nano Dumbbells (2006) (16)
Chemical trends in band offsets of Zn- and Mn-based II-VI superlattices: d-level pinning and offset compression. (1996) (15)
Thermodynamic theory of epitaxial alloys: first-principles mixed-basis cluster expansion of (In, Ga)N alloy film (2009) (15)
Type I to type II transition at the interface between random and ordered domains of AlxGa1−xN alloys (2004) (15)
Structure prediction and targeted synthesis: a new Na(n)N2 diazenide crystalline structure. (2010) (15)
Direct-bandgap InAs quantum-dots have long-range electron-hole exchange whereas indirect gap Si dots have short-range exchange. (2009) (15)
Theory of optical properties of 6.1 Å III–V superlattices: The role of the interfaces (2003) (15)
Spontaneous Non-stoichiometry and Ordering in Degenerate but Gapped Transparent Conductors (2019) (15)
Negative band gap bowing in epitaxial InAs/GaAs alloys and predicted band offsets of the strained binaries and alloys on various substrates (2002) (15)
Hund's rule, spin blockade, and the Aufbau principle in strongly confined semiconductor quantum dots (2000) (14)
Thermodynamic stability of (AlAs)n(GaAs)n superlattices and the random Al0.5Ga0.5As alloy. (1988) (14)
Schottky-Barrier Formation and the Initial Metal Atom Bonding State - Inp(110)-Al Vs Gaas(110)-Al (1983) (14)
Magnitude and Size Scaling of Intervalley Coupling in Semiconductor Alloys and Superlattices (1997) (14)
Calculation of the valence band offsets of common-anion semiconductor heterojunctions from core levels: The role of cation d orbitals (1987) (14)
Rapid Transition of the Hole Rashba Effect from Strong Field Dependence to Saturation in Semiconductor Nanowires. (2017) (14)
Pauli Blocking Versus Electrostatic Attenuation of Optical Transition Intensities in Charged PbSe Quantum Dots (2007) (14)
Large Insulating Gap in Topological Insulators Induced by Negative Spin-Orbit Splitting (2012) (14)
Calculation of the electronic properties of Mo in a first-principles nonlocal-pseudopotential approach (1979) (14)
Long- versus short-range order in Ni3V and Pd3V alloys. (1994) (14)
Bulk NdNiO2 is thermodynamically unstable with respect to decomposition while hydrogenation reduces the instability and transforms it from metal to insulator (2021) (14)
Origins versus fingerprints of the Jahn-Teller effect in d -electron ABX3 perovskites (2019) (14)
Predicting interband transition energies for InAs/GaSb superlattices using the empirical pseudopotential method (2003) (14)
Fitting of accurate interatomic pair potentials for bulk metallic alloys using unrelaxed LDA energies (1999) (14)
On microscopic compositional and electrostatic properties of grain boundaries in polycrystalline CuIn1-xGaxSe2 (2006) (14)
The electronic charge distribution in crystalline silicon : comparison of Ab initio theory and experiment (1992) (14)
Lattice dynamics of solid α - and γ - N 2 crystals at various pressures (1975) (14)
Magnetic destabilization of Ni{sub 7}Al (1999) (13)
Nonlinear Behavior of Solutions Illuminated by a Ruby Laser (1972) (13)
Electronic structures of "In,Ga…As/GaAs quantum dot molecules made of dots with dissimilar sizes (2006) (13)
Mass enhancement in 3d and s−p perovskites from symmetry breaking (2020) (13)
Predicted electronic markers for polytypes of LaOBiS2 examined via angle-resolved photoemission spectroscopy (2016) (13)
Exploring the configurational space of binary alloys: Different sampling for different cell shapes (2006) (13)
Semiempirical calculations of ground state properties and rotational barriers in conjugated ethylenes (1978) (13)
Reliability of pseudopotential charge densities. [Molecular Si] (1979) (13)
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Statistical Properties of Exciton Fine Structure Splittings and Polarization Angles in Quantum Dot Ensembles MING GONG, Department (2013) (7)
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Oxidation numbers as Social Security Numbers: Are they predictive or postdictive? (2009) (4)
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Origins of k¢p errors for (001) GaAs/AlAs heterostructures (1996) (4)
Defects in photovoltaic materials and the origin of failure to dope them (2002) (4)
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First-principles investigation of the assumptions underlying model-Hamiltonian approaches to ferromagnetism of 3 d impurities in III-V semiconductors (2004) (3)
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Surface energetics and ordering in GaInP (1992) (3)
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Correlated Atomic Displacements in the Chemically Random Ga1-xInxP Alloy (1995) (3)
Strong influence of nonmagnetic ligands on the momentum-dependent spin splitting in antiferromagnets (2021) (3)
Incomplete Peierls-like chain dimerization as a mechanism for intrinsic conductivity and optical transparency: A La-Cu-O-S phase with mixed-anion layers as a case study (2015) (3)
Evolution of Electron States with Composition in GaAsN Alloys (2001) (3)
Reversal in the order of impurity binding energies with atomic energies (1983) (3)
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First-principles theory of short-range order in size-mismatched metal alloys : Cu-Au (1998) (3)
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II-VI oxides phase separate whereas the corresponding carbonates order: The stabilizing role of anionic groups (2009) (3)
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Multivalency of Sn in Cu$_{2}$ZnSnS$_{4}$ (2010) (3)
Prediction of New Fingerprints of Ordering in GaInP 2 Alloys (1995) (3)
Ferri-chiral compounds with potentially switchable Dresselhaus spin splitting (2020) (2)
Electronic structure consequences of In Õ Ga composition variations in self-assembled In (2001) (2)
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New Ordering-Induced Optical Transitions in Strained Sige Superlattices (1987) (2)
Ternary semiconductors and ordered pseudobinary alloys: Electronic structure and predictions of new materials (2009) (2)
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FeSe as a Polymorphous Network (2019) (2)
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Intrinsic doping limitations in inorganic lead halide perovskites (2021) (2)
Giant momentum-dependent spin splitting in symmetric low Z antiferromagnets (2019) (2)
Atomistic Pseudopotential Theory of Droplet Epitaxial GaAs/AlGaAs Quantum Dots (2013) (2)
Many-electron multiplet effects in the optical spectra of NiO, CoO and MnO (1984) (2)
Bridging the gap between density functional theory and quantum materials (2022) (2)
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Thermodynamics of surface‐induced ordering in the Ga1−xInxP alloy (1992) (2)
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First Principles and Second Principles (Semiempirical) Pseudopotentials (1996) (2)
Electron doping of proposed quantum spin liquid kagom\'e Zn-Cu hydroxyl-halides produces localized states in the band gap (2018) (1)
Theoretical study of thermodynamic and electronic properties of the Zincblende In$_{x}$Ga$_{1-x}$N alloys (2007) (1)
Developing an Understanding-Based Selection of Hybrid-Perovskite Compounds and the Cu-in Hybrid-Perovskite (CIHP) Family (2017) (1)
Solid State Theory of Photovoltaic Materials: Nanoscale Grain Boundaries and Doping CIGS (2005) (1)
Understanding the physics of Carrier-Multiplication and intermediate-band solar cells based on nanostructures - What is going on? (2009) (1)
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Theory of Surface Dimerization-induced Ordering in GaInP Alloys (1995) (1)
Design of TaIrGe: a ternary half-Heusler transparent hole conductor (2014) (1)
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BAs-GaAs Semiconductor Alloys as a Photovoltaic Alternative to Nitride Alloys (2000) (1)
Compositional and size-dependent spectroscopic shifts in charged self-assembled In x Ga 1 À x As Õ GaAs quantum dots (2003) (1)
Polytypism in LaOBiS_{2}-type compounds based on different three-dimensional stacking sequences of two-dimensional BiS_{2} layers (2016) (1)
Theoretical design and discovery of the most-promising, previously overlooked hybrid perovskite compounds (2018) (1)
First-Principles Theory of Cation and Intercalation Ordering in Li x CoO 2 (1997) (1)
Carrier Multiplication in PbSe Quantum Dots (2007) (1)
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Stability and electronic structure of ultrathin [001] (GaAs)_{m}(AlAs)_{m} superlattices (2011) (1)
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A NOVEL VIEWPOINT ON THE Cu-Au PHASE DIAGRAM : THE INTERPLAY BETWEEN FIXED ISING ENERGIES A N D ELASTIC EFFECTS (2002) (1)
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Cation and vacancy ordering in (1998) (1)
Electronic structure and ferromagnetism of 3d transition metal impurities in GaAs (2002) (1)
First-principles calculations of the phase diagrams of noble metals : Cu (1)
Summary Abstract: Experiments on ultrathin Al overlayers on GaAs(110) (1983) (1)
Rise and fall of Mott insulating gaps in YNiO3 paramagnets as a reflection of symmetry breaking and remaking (2023) (1)
Combined fourier transform and discrete variational method approach to the self-consistent solution of the electronic band structure problem within the local density formalism (2009) (1)
Design of Pb-free halide perovskite solar absorbers inspired by the chalcopyrite structure (2016) (1)
Electronic and Magnetic Properties of Interstitial 3d Impurities in Silicon (1985) (1)
The Origin of Schottky Barriers on the Cleavage P1Lane of III–V Semiconductors: Review of Some Recent Theoretical Work (1982) (1)
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Light-induced metastability in Cu(In,Ga)Se2 caused by VSe-VCu complexes (2005) (1)
Crystal structures and metastability of carbon-boron compounds C_{3}B and C_{5}B (2013) (1)
Enhancement of nominally-forbidden interband optical transitions in quantum dots (2006) (1)
Multi-excitons in self-assembled InAs/GaAs quantum dots: A pseudopotential, many-body approach (2001) (1)
LCAO truncated crystal calculations on some electronic properties of compressed molecular hydrogen crystal (1975) (1)
Why Does Ga Addition to CIS Limit Its Cell Performance: The Amazing Physics of Grain-Boundaries and Killer-Defects in Chalcopyrites (2005) (1)
2003 ! sd coupling in zinc-blende semiconductors (2003) (1)
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First Principles Predictions of Unsuspected Ordered Structures in Au-Pd fcc Alloys (2005) (0)
The ``Inverse Band Structure ( IBS) Approach'' for designer nanostructures and designer impurities in semiconductors. (2006) (0)
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Peierls-like chain dimerization as a mechanism for intrinsic conductivity and optical transparency : A La-Cu-OS phase with mixed-anion layers as a case study (2015) (0)
Self-consistent band-structure calculations at GW quality and DFT expense (2011) (0)
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LDA-Prediction of New Stable Crystal Structures within=0A= the Cu-Au and Ni-Pt Alloy Systems.^* (2002) (0)
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Switching Rashba spin texture via interface with a ferroelectric compound (2020) (0)
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Degeneracy removal of spin bands in antiferromagnets with non-interconvertible spin motif pair (2022) (0)
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Quantum-Mechanical Combinatorial Design of Solids having Target Properties (2007) (0)
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Design of transparent conductors and periodic two-dimensional electron gases without doping (2016) (0)
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Search for highly absorbing thin-film photovoltaic absorbers in the system Cu-V-VI from first principles calculations (2013) (0)
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The appearance of a switch in orbital texture and the resulting absence of complete spin polarization in a Rashba semiconductor (2016) (0)
Ab initio search for new $p$-type transparent conductors among oxide sulfides (2014) (0)
Strong Second Order Piezoelectric Effect in InGaAs/GaAs Nanostructures (2007) (0)
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Ternary and multinary compounds : proceedings of the 7th International Conference , Snowmass, Colorado, September 10-12, 1986 (1987) (0)
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Foreword to: ICTMC (2003) (0)
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Highly-reduced Fine-structure splitting in InAs/InP quantum dots offering efficient on-demand 1.55 $\mu$m entangled photon emitter (2009) (0)
Inverse band structure optimization of (InAs)/(GaAs) (001) nanostructures for thermophotovoltaics (2008) (0)
STRUCTURALPHENOMENA IN COHERENTEPITAXIAL SOLIDS (0)
Discovery of supercoupling between heavy-hole and light-hole in self-assembled quantum dots (2014) (0)
Structurally unstable III-Bi-O$_3$ perovskites are predicted to be topological insulators but their stable structural forms are just band insulators: A first principles study (2014) (0)
Controlling entanglement in InGaAs/GaAs quantum dot molecules via electric fields (2005) (0)
J un 2 00 8 Highly-reduced Fine-structure splitting in InAs / InP quantum dots offering efficient on-demand 1 . 55 μ m entangled photon emitter (2018) (0)
Effect of linear and non-linear piezoelectricity on the electronic properties of InAs / GaAs quantum dots (2006) (0)
Materials predicted to be topological insulators in hypothetical structures assumed by theorists might be trivial insulators in their stable phases (2015) (0)
Heavy-hole light-hole mixing mechanisms and optical polarization in semiconductor QDs (2013) (0)
Simple point-ion electrostatic model explains the cation ordering in A2BO4 spinel oxides (2011) (0)
Charge regulation via a negative feedback: transition metal atoms in semiconductors and insulators (2008) (0)
Dependence of Optical Properties of Semiconductor Alloys on Long Range Order, Strain and Pressure (1995) (0)
High‐Energy Excitonic Transitions in CdSe Quantum Dots. (1998) (0)
Ez , and Eo transitions and pressure dependence in (0)
Separation of topological insulator and Dirac semimetal phases in ABX honeycomb structures (2018) (0)
JUNE 1992-II Theory of interfacial stability of semiconductor superlattices (2011) (0)
Cubic Dirac fermions in quasi-one-dimensional transition-metal chalcogenide semimetals immune to Peierls distortion (2017) (0)
Confinement-Induced vs. Correlation-Induced Electron Localization in Model Semiconductor Nano Circuits (2014) (0)
Beware of plausible predictions of fantasy materials (2019) (0)
Effect of Fermi level on Microstructure and Magnetism in (Ga,Mn)N Alloys (2008) (0)
The reason FeS$_2$ is not a good PV absorber (2011) (0)
High-precision mixed-space cluster expansion for Cu-rich Cu-Pd alloys: Explaining the (2006) (0)
Prediction of large linear-in-k spin splitting for holes in the 2D GaAs/AlAs system (2010) (0)
Genetic-Algorithm first-principles prediction of novel ground state (2005) (0)
Alloy clustering and composition-dependence of optical bowing and interband transition intensities in GaPN and GaPAs alloys (1997) (0)
Prediction of Mott insulation and atomic displacements in 3d ABO 3 oxide perovskites without Hubbard U (2019) (0)
First-Principles Predictions of Ordered Structures in Fe-Ni Alloys (2006) (0)
Unusual hole Rashba spin splitting in one-dimensional semiconductor nanowires (2017) (0)
GW band gap of Filled Tetrahedral Structuctures: absorbers and topological insulators ? (2011) (0)
Structural and electronic properties of epitaxial thin-layer Si „ Ge „ superlattices (2011) (0)
Topological properties are not protected in unstable crystal structures (2019) (0)
Defect levels of the O vacancy in ZnO in DFT, hybrid-DFT, and GW (2010) (0)
Outreach Talk 2 (2014) (0)
Manipulation of the excitonic properties of GaAs quantum dots via strain fields (2018) (0)
Electronic structure and ferromagnetism of Mn-substituted CuAlS 2 , CuGaS 2 , CuInS 2 , (2004) (0)
Symmetric Relaxation Around Interstitial 3d Impurities in Silicon (1985) (0)
Inverse Design: Playing "Jeopardy" in Materials Science (A "Life at the Frontiers of Energy Research" contest entry from the 2011 Energy Frontier Research Centers (EFRCs) Summit and Forum) (2011) (0)
Local density formalism approach to cohesive properties of solids: Diamond, BN, and LiF (2009) (0)
Density-Functional Description of Bond Disproportionation in ABO 3 Compounds Into Different Local Environments for the Same B Chemical Element (2018) (0)
The search for minimum-energy atomic configurations on a lattice: Lamarckian twist on Darwinian Evolution (2008) (0)
Light-induced metastability in the wide-gap ZnO and CuGaSe$_{2}$ caused by anion vacancies (2005) (0)
M ay 2 00 4 Metal-nonmetal transition and excitonic ground state in InAs / InSb quantum dots (2022) (0)
Defect-induced Ferromagnetism in Insulators without Magnetic Ions: The Case of Cation Vacancy in CaO (2006) (0)
Electronic structure of transition-atom impurities in semiconductors : Substitutional 3 d impurities in silicon (2011) (0)
Electronic Structure of Mn in III-V semiconductors: lessons from First-principles theory (2005) (0)
Shape, charge, and alloy fluctuation effects on optical properties of million-atom InGaAs/GaAs dots$^{*}$ (2005) (0)
Symmetry-breaking of single-particle and of many-particle electron states in self-assembled InAs/GaAs quantum dot-molecules (2004) (0)
Self-consistent yseudoyotential calculation of the bulk yroyerties of Mo and W (1979) (0)
Epitaxial Eff ' ects on Coherent Phase Diagrams of Alloys 26 SEPTEMBER 1988 (0)
Atomic short-range order and alloy ordering tendency in the Ag-Au system (1995) (0)
Inverse band design of SiGe superlattices with direct band-gaps (2011) (0)
Effects of ordering on the electron effective mass and strain deformation potential in GaInP2: Deficiencies of the k (1995) (0)
A Unified Description of the Electronic Structure and Dynamics in the Doped Mott Insulator $Sr_2IrO_4$ (2017) (0)
Fe$_{2}$MCh$_{4}$ (M=Si,Ge, Ch=S,Se): optical, electrical properties and defects (2012) (0)
Diamondlike carbo-boride C5B compound? Testing crystal structures and stability with Global Space Group Optimization ( GSGO) (2012) (0)
Effective band structure of random III-V alloys (2010) (0)
Exploring the Use of Self-Assembled InGaAs/GaAsP Quantum Dots as Intermediate Band Solar Cells (IBSC) (2008) (0)
BYU ScholarsArchive BYU ScholarsArchive Ordering tendencies in octahedral MgO-ZnO alloys Ordering tendencies in octahedral MgO-ZnO alloys (2022) (0)
Electron and Hole Confinement in GaInN/GaN and AlGaN/GaN Quantum Wells (2001) (0)
Sorting stable from unstable hypothetical compounds and determining the electronic structure of interesting candidates : The case of Half-Heusler Filled Tetrahedral ABX structures (2012) (0)
Quan « m-confinement-induced I = I transition in GaAs / A 1 GaAs quantum fiims , cfires , and dots (2011) (0)
II Lang-versus shart-range arder in Ni & V and PdzV allays (2011) (0)
Searching for new solar absorber materials for energy applications within the Fe2(IV)VI4 family using electronic structure theory (2010) (0)
Inspecting $\sim$700 A$_{2}$BX$_{4}$ compounds for energy applications: sorting their $\sim$40 crystal structures by diagramatic orbital radii maps without energy minimization (2010) (0)
The fluid-like nature of solid cubic halide perovskites (2019) (0)
Electronic structure of InP/InGaP self-assembled quantum dots (2001) (0)
Abstract Submitted for the MAR09 Meeting of The American Physical Society Effect of Atomic-Scale Alloy Randomness on the Optical Polariza- tion of Semiconductor Quantum Dots1 (2012) (0)
Electronic structure of substitutional 3d impurities in silicon (1983) (0)
Structural instability in zinc-blende semiconductors (1994) (0)
3d impurities in wide gap oxides---magnetism and carrier doping. (2009) (0)
electronic structure and properties of cubic boron nitride * (2011) (0)
Hidden Zeeman-type spin polarization in bulk crystals (2021) (0)
Program Overview 21 October , room B 636 (2013) (0)
Transforming common III-V/II-VI insulating building blocks into topological heterostructure via the intrinsic electric polarization (2016) (0)
Finding structures with specific properties in complex configurational spaces using multi-target inverse band structure approach (2009) (0)
Correlation, Mott-transition, and singlet-triplet splitting for two electrons in self-assembled InAs/GaAs quantum dot molecules (2005) (0)
The different shapes of spin textures as a journey through Brillouin zone chiral and polar symmetries (2021) (0)
Localization and Band Gap Pinning in Semiconductor Superlattices with Layer Thickness Fluctuations (1995) (0)
Prediction of alloy precipitate shapes from first principles (2001) (0)
Relativity-Induced Ordering and Phase Separation in Intermetallic Compounds (1993) (0)
Hund's rule, spin blockade, and the Aufbau principle in strongly confined semiconductor quantum dots (2000) (0)
Origins of k · p errors for [001] GaAs/AlAs heterostructures (1996) (0)
Correlated Atomic Displacements in the Chemically Random Ga1-xInxP Alloy (1995) (0)
Predicting the electronic properties of 3D, million-atom semiconductor nanostructure architectures (2006) (0)
Surface energetics and ordering in GaInP (1992) (0)
Electronic structure of electronic materials for photovoltaic applications (1984) (0)
Doping designed half-Heusler insulators (2015) (0)
Pseudopotential Theory of Semiconductor Quantum Dots, Wires and Films (1997) (0)
Origin of band gaps in 3d perovskite oxides (2019) (0)
Room-Temperature Ferromagnetism in Mn-Doped Semiconducting (2002) (0)
Uncovering and tailoring hidden Rashba spin–orbit splitting in centrosymmetric crystals (2019) (0)
4,000-atom LDA supercell calculations of wavefunction localization in III-V nitrides GaAsN, InAsN, GaPN, InPN (2002) (0)
Pseudopotential calculations of electron and hole addition spectra of semiconductor quantum dots (2000) (0)
Hyperfine Interaction of the Iron Impurity Nuclei at the Tetrahedral Interstitial Site in Silicon (1985) (0)
Uncovering hidden spin polarization of energy bands in antiferromagnets (2022) (0)
II Ordered-vacancy-compound semiconductors : (0)
The ``Missing Compounds'' affair in functionality-driven material discovery (2014) (0)
Prediction of a strain-tunable 2D Topological Dirac semimetal in monolayers of black phosphorus (2015) (0)
Auger electron-hole scattering leads to efficient P->S electronic relaxation in self-assembled (In,Ga)As/GaAs quantum dots (2007) (0)
Group-ib impurities in 'SI' (1985) (0)
Dresselhaus spin-orbit coupling for holes in the 2D GaAs/AlAs system (2009) (0)
Origin of one-photon and two-photon absorption peaks in PbSe nanocrystals from atomistic pseudopotential calculations (2010) (0)
Instability of Diatomie Deuterium in fce Palladium (1990) (0)
X-ray emission and absorption of N 1s in GaAsN (2003) (0)
lectronic-Structure Theory of Semiconductor Quantum Dots (1998) (0)
ARPES and spin ARPES measurements of nonmagnetic centrosymmetric crystal LaBiOS$_{2}$ (2015) (0)
Emergence of an upper bound to the electric field controlled Rashba spin splitting in InAs nanowires (2020) (0)
Electronic Structure of Intrinsic Defects in CuInSe_2 (1996) (0)
A few ways in which LDA et al can produce a wrong description of magnetism in oxides (2009) (0)
Auger electron-hole scattering leads to efficient $P\rightarrow S$ electronic relaxation in self-assembled (In,Ga)As/GaAs quantum dots (2007) (0)
Electronic structure of ordered and disordered Cu_{3}Au and Cu_{3}Pd (2011) (0)
Effect of Indium/Gallium Intermixing within In_0.5Ga_0.5As Self-Assembled Dots (2000) (0)
Electronic structure and stability of semiconductor alloys (1987) (0)
Band Structure and Electronic Excitations in Cd l-x Mn x Te (1986) (0)
Predicting alloy disorder effects on the Effective Band Structures (EBS) of Topological and other solid solutions. (2018) (0)
Theory-driven design of hole-conducting transparent oxides (2012) (0)
Gapping of MnO, FeO, CoO, and NiO Mott insulators by SCAN without U (2019) (0)
Effects of configurational, positional and vibrational degrees of freedom on an alloy phase diagram: a Monte Carlo study of Ga1-xInxP (1995) (0)
Structural phase transition in ( GaAs ) t „ Gez „ and ( GaP ) i „ Si 2 „ alloys : Test of the bulk thermodynamic description (2011) (0)
Arthur J. Freeman (2016) (0)
Tuning quantum entanglement in InGaAs/GaAs dot molecules with electric fields (2005) (0)
Band Edge Energies and Band Gaps of Quaternary GaInAsSb Alloys (2007) (0)
Evaluation of tight-binding models for deep defect levels 111 seln 1 conductors (2011) (0)
Pseudopotential calculation of Auger processes in CdSe quantum dots (2003) (0)
Small to medium atomic size mismatch leads to phase-separation yet very large mismatch can lead to spontaneous ordering. (2010) (0)
Finding the minimum-energy atomic configuration in large multi-atom structures: Genetic Algorithm versus the Virtual-Atom Approach (2007) (0)
Band structure and lattice i ~ Mbility of TiSe 2 15 FEBRUAR Y 1978 (2011) (0)
Origin and design of indirect-to-direct band gap transition in group-VIB transition metal dichalcogenide films and heterostructures (2014) (0)
Deep nitrogen-induced valence-and conduction-band states in GaAs 1 À x N x (2003) (0)
Quantum Architecture of Novel Alloys and Compounds (1997) (0)
Evolution Of The Band Gaps And Band Edges Of Quaternary Ga1−yInyAsxSb1−x/InAs Alloys As A Function of Composition (2005) (0)
High Energy Optical Transitions in Ga(PN): Contribution from Perturbed Valence Band (2005) (0)
Confinement effects in supported vs. isolated quantum structures: A study of Si(001) films (1993) (0)
Comparison of the calculated electronic structures of free-standing and of GaInP-embedded InP quantum dots (1997) (0)
Calculations of the multi-exciton absorption spectra of InAs/GaAs (2000) (0)
Natural off-stoichiometry and asymmetry in $p$/$n$-dopability of wide-gap oxides$^{1}$ (2007) (0)
Experimental Realization of Theoretically Predicted New Stable Inorganic ABX Materials (2014) (0)
Electronic structure of Cue( (1979) (0)
Atomic structure and ordering in semiconductor a)1oys (1985) (0)
Prediction of previously unreported 18-electron ABC materials via first-principles thermodynamics (2013) (0)
Can wide-gap chalcopyrite be doped n-type (2005) (0)
Pressure evolution of localized nitrogen cluster states in GaAsN alloys (2003) (0)
Insulating band gaps both below and above the N\'eel temperature in d-electron LaTiO3, SrMnO3, and LaMnO3 perovskites as a symmetry-breaking event (2022) (0)
The Nature of the magnetism-promoting hole state in the prototype magnetic semiconductor (2012) (0)
Fine Structure of Charged Excitons and Multiexcitons in Self-Assembled InGaAs/GaAs Quantum Dots (2008) (0)
Exotic few-particle ground states in charged self-assembled InAs/GaAs quantum dots (2006) (0)
Pressure coefficient of nitrides and their III-Alloys (1999) (0)
Evolution of the bandgap and band-edge energies of the lattice-matched Ga In As Sb (2015) (0)
Influence of Ga Concentration an the Ordering Process of Ga_xIn_ P_x Grown on GaAs (1993) (0)
Publisher's Note: Thermodynamic states and phase diagrams for bulk-incoherent, bulk-coherent, and epitaxially-coherent semiconductor alloys: Application to cubic (Ga,In)N [Phys. Rev. B77, 205201 (2008)] (2008) (0)
Quantum-size-induced phase transitions in quantum dots: Indirect-band gap GaAs nanostructures (2008) (0)
Determination of the ground state structures of binary alloys via global space group optimziation (GSGO) with no restrictions on composition:Al-Sc. (2009) (0)
Use of First-Principles Theory to Identify materials and nano structures for next-generation solar cells (2012) (0)
Band-structure predictions for A2BX4 discovery compounds (2012) (0)
Combinatorial design of high-temperature ferromagnetic semiconductors from first principles (2006) (0)
Prediction of Unsuspected Ordering Tendencies in Pd-Pt and Rh-Pt Alloys (1996) (0)
Quantum architecture of novel solids (2001) (0)
Singlet-triplet splitting, correlation and entanglement of two electrons in self-assembled InAs/GaAs quantum dot molecules (2005) (0)
Discovering potentially overlooked Filled Tetrahedral Structure compounds by high-throughput first-principles calculation (2011) (0)
Pseudopotential Calculation of the Excited States of Semiconductor Quantum Dots (1998) (0)
Electronic structure of copper, silver and gold in silicon (1985) (0)
APRIL 1995-II Atomic-scale structure of disordered Gat „ In „ P alloys (2011) (0)
Electronic structure of nitrogen impurity pairs in GaP and GaAs (2000) (0)
Diamond-like order in zinc-blende compounds (1992) (0)
How does atomic microstructure of alloys affect electronic structure: The case of InGaN (2010) (0)
Can Scanning Tunneling Microscopy alone Determine the Structure of As Vacancies on GaAs(110) Surfaces? An ab initio Total Energy Study (1996) (0)
Design of Inorganic Pb-free Double-perovskite Halides for Optoelectronic Applications (2018) (0)
Novel ground states in mixed bcc/fcc, high-/low-spin Fe-(Ni,Pd,Pt) from first-principles (2007) (0)
A new force field for alloys: application to Cu-Au (1998) (0)
First-Principles epitaxial phase-diagram, short-range order, microstructure and electronic properties of (In,Ga)N zincblende alloys on GaN (2008) (0)
Abstract Submitted for the MAR16 Meeting of The American Physical Society Transforming common III-V/II-VI insulating building blocks into topological heterostructure via the intrinsic electric polarization1 (2016) (0)
High-pressure phase transitions in Zn1-xMnxSe: A Raman scattering and photoluminescence study Note: wurtzite structure Note: synthetic (1995) (0)
Theory of optical and structural consequences of spontaneous atomic ordering in wurtzite AlGaN alloys (2003) (0)
Searching for new transparent conducting oxides( TCO) for energy applications within the A$_2$BO$_4$ family using defect calculations for A=Co, Rh, Ir and B=Mg, Ca, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Sr and Cd (2010) (0)
Describing paramagnetic phases of ABO 3 transition metal oxide perovskites with Density Functional Theory (2018) (0)
Quantum-Size Effects on the Pressure-Induced Direct-to-Indirect BandGap Transition in InP Quantum Dots (1998) (0)
DFT with larger supercells explains the band gap formation in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO (2017) (0)
Band Structure and Stability of Ternary Semiconductor Polytypes (2000) (0)
Spontaneous non-stoichiometry and ordering of metal vacancies in degenerate transparent conductive oxides (2019) (0)
Pseudopotential many-body Calculation of the spin structure of Excitons and Trions in InAs/GaAs self-assembled quantum dots (2002) (0)
GW identification of False-positive and False-negative assignments of Topological Insulators and Semimetals in Density-Functional Calculations (2011) (0)
Novel giant Rashba spin splitting of holes in semiconductor nanowires for Majorana Fermions (2013) (0)
Effect of Atomic-Scale Alloy Randomness on the Optical Polarization of Semiconductor Quantum Dots (2009) (0)
Thermodynamic Stability of (AlAs) (GaAs) "Superlattices and the Random Aln 5Gao &As Alloy (1988) (0)
Band Gap Anomaly in Ternary Chalcopyrites and Optical Bowing in Binary Semiconductor Alloys (1985) (0)
Using genetic algorithms to find from first-principles the minimum-energy crystal structure starting from random cell vectors and random atomic positions. (2008) (0)
Intrinsic DX Centers in Ternary Chalcopyrite Semiconductors (Presentation) (2008) (0)
The global space-group optimization approach to crystal structure prediction (2007) (0)
Traveling the configurational space of binary alloys (2006) (0)

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